{"id":24664,"npaid":"NPA024664","original_name":"Micrococcin P1","mol_formula":"C48H49N13O9S6","mol_weight":"1144.4040","exact_mass":"1143.2100","inchikey":"MQGFYNRGFWXAKA-WSCMUTNUSA-N","smiles":"C/C=C(\\NC(=O)C1=CSC(C2=CSC(C3=NC4=C(C=C3)C3=NC(=CS3)C(=O)N[C@H]([C@H](C)O)C(=O)N/C(=C\\C)C3=NC(=CS3)C(=O)N[C@@H](C(C)C)C3=NC(=CS3)C(=O)N[C@H]([C@@H](C)O)C3=NC4=CS3)=N2)=N1)C(=O)NC[C@@H](C)O","cluster_id":2158,"node_id":1370,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22-,33+,34-,35-/m1/s1","m_plus_h":"1144.2173","m_plus_na":"1166.1992","origin_reference":{"doi":"10.1039/C39780000256","pmid":null,"authors":"Bycroft, BW; Gowland, MS","title":"The structures of the highly modified peptide antibiotics micrococcin P1 and P2","journal":"Journal of the Chemical Society, Chemical Communications","year":1978,"volume":"1978","issue":"6","pages":"256-258"},"origin_organism":{"id":823,"type":"Bacterium","genus":"Bacillus","species":"pumilus","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":["10.1002/anie.200900621","10.1039/b919071f","10.1039/c8sc04885a"],"reassignments":[{"reference_doi":"10.1002/anie.200900621","structure_smiles":"C/C=C(\\NC(=O)C1=CSC(C2=CSC(C3=NC4=C(C=C3)C3=NC(=CS3)C(=O)N[C@H]([C@H](C)O)C(=O)N/C(=C\\C)C3=NC(=CS3)C(=O)N[C@@H](C(C)C)C3=NC(=CS3)C(=O)N[C@H]([C@@H](C)O)C3=NC4=CS3)=N2)=N1)C(=O)NC[C@@H](C)O"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1039/C39780000256","structure_smiles":"C/C=C\\1/C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\\C)/C(=O)NC[C@@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1002/anie.200900621","structure_smiles":"C/C=C(\\NC(=O)C1=CSC(C2=CSC(C3=NC4=C(C=C3)C3=NC(=CS3)C(=O)N[C@H]([C@H](C)O)C(=O)N/C(=C\\C)C3=NC(=CS3)C(=O)N[C@@H](C(C)C)C3=NC(=CS3)C(=O)N[C@H]([C@@H](C)O)C3=NC4=CS3)=N2)=N1)C(=O)NC[C@@H](C)O","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000607"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},"smiles":"C\\C=C(/NC(=O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\\C(=C/C)C1=NC(=CS1)C(=O)N[C@@H](C(C)C)C1=NC(=CS1)C(=O)N[C@@H]([C@@H](C)O)C1=NC2=CS1)C(=O)NC[C@@H](C)O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=MQGFYNRGFWXAKA-QMXXNAFJSA-N","subclass":null,"ancestors":["2,4-disubstituted thiazoles","2-heteroaryl carboxamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","Lipids and lipid-like molecules","Macrolactams","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenylpropanoids and polyketides","Pyridines and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.","substituents":["N-acyl-alpha amino acid or derivatives","Macrolactam","Alpha-amino acid amide","Alpha-amino acid or derivatives","2-heteroaryl carboxamide","Thiazolecarboxamide","Thiazolecarboxylic acid or derivatives","2,4-disubstituted 1,3-thiazole","N-acyl-amine","Pyridine","Azole","Heteroaromatic compound","Thiazole","Lactam","Secondary alcohol","Secondary carboxylic acid amide","Carboxamide group","Azacycle","Carboxylic acid derivative","Organoheterocyclic compound","Alcohol","Organic nitrogen compound","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","aromatic amide (CHEBI:62733)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","pyridines (CHEBI:26421)","fatty amide (CHEBI:29348)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","azamacrocycle (CHEBI:52898)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","aromatic carboxylic acid (CHEBI:33859)","amide (CHEBI:32988)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}